4-酰脲苯硼酸频哪酯 | 877134-77-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-酰脲苯硼酸频哪酯
• 中文别名: 4-(脲)苯基硼酸频哪醇酯
• 英文名称: 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
• 英文别名: [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• CAS: 877134-77-5
• 化学式: C₁₃H₁₉BN₂O₃
• 分子量: 262.116
• InChiKey: BVWCMMVUJQHJJE-UHFFFAOYSA-N

物化性质

• 熔点：
  124-128℃
• 沸点：
  379.7±25.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.48
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  73.6
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090
• 危险性防范说明：
  P264,P270,P301+P312+P330,P501
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Ureido)phenylboronic acid, pinacol ester
Synonyms: 4-(N-aminocarbonyl)aminophenylboronic acid, pinacol ester

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(Ureido)phenylboronic acid, pinacol ester
CAS number: 877134-77-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C13H19BN2O3
Molecular weight: 262.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-酰脲苯硼酸频哪酯 、 carbonic acid 3-(3-cyanophenoxy)-4-methoxybenzyl ester methyl ester 在 bis(η3-allyl-μ-chloropalladium(II)) 、 1,5-双(二苯基膦)戊烷 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 19.0h， 以43%的产率得到{4-[3-(3-cyanophenoxy)-4-methoxybenzyl]phenyl}urea
  参考文献：
  名称：

  4- (OR 5-) SUBSTITUTED CATECHOL DERIVATIVES

  摘要：

  公式化合物：已披露。这些化合物作为磷酸二酯酶-4调节剂，用于治疗中风、心肌梗死和心血管炎症状。其他实施方案也已披露。

  公开号：

  US20090131530A1
• 作为产物：
  描述：

  4-异氰酰苯基硼酸频哪醇酯 在 氨 作用下， 以 1,4-二氧六环 为溶剂， 生成 4-酰脲苯硼酸频哪酯
  参考文献：
  名称：

  作为雷帕霉素（mTOR）哺乳动物靶标的高效和选择性ATP竞争性抑制剂的4-Morpholino-6-芳基-1 H-吡唑并[3,4- d ]嘧啶的发现：6-芳基取代基的优化

  摘要：

  设计和合成了一系列4-吗啉代-6-芳基-1 H-吡唑并[3,4- d ]嘧啶，它们是雷帕霉素（mTOR）哺乳动物靶标的有效和选择性抑制剂。优化6-芳基取代基导致发现带有6-脲基苯基的抑制剂，这是第一个报道的具有亚纳摩尔抑制浓度的mTOR活性位点抑制剂。本文提供的数据表明，6-芳基脲基苯基取代基可产生有效的mTOR和磷脂酰肌醇3-激酶α（PI3K-α）混合抑制剂，而6-烷基脲基苯基附肢则具有高度选择性的mTOR抑制剂。6-烷基脲基苯基与1-氨基甲酰基哌啶取代的组合产生具有亚纳摩尔级IC 50的化合物对mTOR的抗性和对PI3K-α的选择性大于1000倍。另外，基于结构的药物设计导致制备了几种6-芳基脲基苯基-1H-吡唑并[3，4- d ]嘧啶，其在芳基脲基部分的4-位被水溶性基团取代。这些化合物将有效的mTOR抑制（IC 50 <1 nM）与细胞增殖试验（IC 50 <1 nM）中前所未有的活性结合在一起。

  DOI：

  10.1021/jm9013828

文献信息

• BIARYL PDE4 INHIBITORS FOR TREATING PULMONARY AND CARDIOVASCULAR DISORDERS
  申请人：Singh Jasbir

  公开号：US20090136473A1

  公开（公告）日：2009-05-28

  The present invention relates to a genus of biaryl compounds containing at least one further ring. The compounds are PDE4 inhibitors useful for the treatment and prevention of stroke, myocardial infarct and cardiovascular inflammatory diseases and disorders. The compounds have general formula Ia, Ib, Ic or Id: A particular embodiment is

  本发明涉及一类含有至少一个进一步环的联苯化合物的属。这些化合物是PDE4抑制剂，用于治疗和预防中风、心肌梗死和心血管炎症性疾病和紊乱。这些化合物具有一般式Ia、Ib、Ic或Id： 一个特定的实施例是
• 2-PYRIDONE ANTIMICROBIAL COMPOSITIONS
  申请人：Emergent Product Development Gaithersburg Inc.

  公开号：EP3034078A1

  公开（公告）日：2016-06-22

  Described are a series of 2-pyridone compounds as a potent and selective new class of type II topoisomerase inhibitors with broad-spectrum antimicrobial activity having the general formula (I); where R1, R2, X, and Y are defined herein Such compounds can be used in methods for treating an infection caused by a gram-positive pathogen, a gram-negative pathogen, or a drug-resistant strains thereof.

  描述了一系列2-吡啶酮化合物，作为一种强效且选择性的新型II型拓扑异构酶抑制剂，具有广谱抗菌活性，其通用公式为（I）；其中R1，R2，X和Y在本文中定义。这类化合物可用于治疗由革兰氏阳性病原体、革兰氏阴性病原体或耐药菌株引起的感染。
• [EN] SUBSTITUTED AZA-BRIDGED BICYCLICS FOR CARDIOVASCULAR AND CNS DISEASE<br/>[FR] COMPOSÉS BICYCLIQUES SUBSTITUÉS À PONT AZA POUR MALADIE CARDIOVASCULAIRE ET DU SYSTÈME NERVEUX CENTRAL
  申请人：DECODE GENETICS EHF

  公开号：WO2010059836A1

  公开（公告）日：2010-05-27

  The invention relates to substituted imidazopyridines, pyrazolotriazinones, triazolopyridines, pyrazolopyridines and pyrazolopyrimidines that are useful for treating stroke, myocardial infarct, and cardiovascular inflammatory conditions, to pharmaceutical compositions comprising these compounds, and to methods for the treatment of stroke, myocardial infarct, and cardiovascular inflammatory conditions in a mammal. The compounds have general formula I (I) or II (II) in which Cy1 and Cy2 are carbocycles or heterocycles.

  这项发明涉及用于治疗中风、心肌梗死和心血管炎症状况的取代咪唑吡啶、吡唑三唑酮、三唑吡啶、吡唑吡啶和吡唑吡嘧啶化合物，以及包含这些化合物的药物组合物，以及在哺乳动物中治疗中风、心肌梗死和心血管炎症状况的方法。这些化合物具有一般式I（I）或II（II），其中Cy1和Cy2是碳环或杂环。
• SUBSTITUTED BENZOAZOLE PDE4 INHIBITORS FOR TREATING PULMONARY AND CARDIOVASCULAR DISORDERS
  申请人：Singh Jasbir

  公开号：US20090130076A1

  公开（公告）日：2009-05-21

  The invention relates to substituted benzothiazoles, benzoxazoles—and their counterparts having pyridine and pyrimidine rings replacing the benzene ring—that are PDE4 inhibitors useful for treating stroke, myocardial infarct, and cardiovascular inflammatory conditions, to pharmaceutical compositions comprising these compounds, and to methods for the treatment of stroke, myocardial infarct, and cardiovascular inflammatory conditions in a mammal. The compounds have general formula I: in which A and B are carbocycles or heterocycles. A particular embodiment is

  这项发明涉及替代苯并噻唑、苯并噁唑以及它们的对应物，其中吡啶和嘧啶环取代苯环，这些化合物是PDE4抑制剂，用于治疗中风、心肌梗死和心血管炎症病症，以及包含这些化合物的药物组合物，以及在哺乳动物中治疗中风、心肌梗死和心血管炎症病症的方法。这些化合物具有一般式I：其中A和B是碳环或杂环。一个特定的实施例是
• [EN] HETEROCYCLIC COMPOUNDS AND THEIR USE AS INHIBITORS OF PI3K ACTIVITY<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES ET LEUR EMPLOI EN TANT QU'INHIBITEURS DE L'ACTIVITÉ DE PI3K
  申请人：AMGEN INC

  公开号：WO2012003283A1

  公开（公告）日：2012-01-05

  Substituted bicyclic heteroaryls and compositions containing them, for the treatment of general inflammation, arthritis, rheumatic diseases, osteoarthritis, inflammatory bowel disorders, inflammatory eye disorders, inflammatory or unstable bladder disorders, psoriasis, skin complaints with inflammatory components, chronic inflammatory conditions, including but not restricted to autoimmune diseases such as systemic lupus erythematosis (SLE), myestenia gravis, rheumatoid arthritis, acute disseminated encephalomyelitis, idiopathic thrombocytopenic purpura, multiples sclerosis, Sjoegren's syndrome and autoimmune hemolytic anemia, allergic conditions including all forms of hypersensitivity, The present invention also enables methods for treating cancers that are mediated, dependent on or associated with p110 activity, including but not restricted to leukemias, such as Acute Myeloid leukaemia (AML) Myelo-dysplastic syndrome (MDS) myelo-proliferative diseases (MPD) Chronic Myeloid Leukemia (CML) T-cell Acute Lymphoblastic leukaemia ( T-ALL) B-cell Acute Lymphoblastic leukaemia (B-ALL) Non Hodgkins Lymphoma (NHL) B-cell lymphoma and solid tumors, such as breast cancer.

  含有取代的双环杂环芳基和含有它们的组合物，用于治疗一般炎症、关节炎、风湿病、骨关节炎、炎性肠道疾病、炎性眼部疾病、炎性或不稳定膀胱疾病、牛皮癣、带有炎症成分的皮肤疾病、慢性炎症性疾病，包括但不限于自身免疫疾病如系统性红斑狼疮（SLE）、重症肌无力、类风湿关节炎、急性播散性脑脊髓炎、特发性血小板减少性紫癜、多发性硬化症、Sjögren综合征和自身免疫性溶血性贫血，包括各种过敏症状的过敏症，本发明还提供了用于治疗由p110活性介导、依赖或与之相关的癌症的方法，包括但不限于白血病，如急性髓细胞白血病（AML）、骨髓增生异常综合征（MDS）、骨髓增生性疾病（MPD）、慢性髓细胞白血病（CML）、T细胞急性淋巴细胞白血病（T-ALL）、B细胞急性淋巴细胞白血病（B-ALL）、非霍奇金淋巴瘤（NHL）、B细胞淋巴瘤和实体肿瘤，如乳腺癌。